[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate

C17H13Cl2FN2O4 — CID 8627145

IUPAC[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
SMILESCNC(=O)c1ccc(NC(=O)COC(=O)c2cc(F)c(Cl)cc2Cl)cc1
InChIInChI=1S/C17H13Cl2FN2O4/c1-21-16(24)9-2-4-10(5-3-9)22-15(23)8-26-17(25)11-6-14(20)13(19)7-12(11)18/h2-7H,8H2,1H3,(H,21,24)(H,22,23)
InChIKeyKVIPRQCVXPJDNK-UHFFFAOYSA-N
MW399.21 g/mol
LogP3.29
Rot. Bonds5

About [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate (PubChem CID 8627145) has the molecular formula C17H13Cl2FN2O4 and a molecular weight of 399.21 g/mol. Its IUPAC name is [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate.

Molecular Properties

Compound Name[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
PubChem CID8627145
Molecular FormulaC17H13Cl2FN2O4
Molecular Weight399.21 g/mol
Exact Mass398.02
IUPAC Name[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
SMILESCNC(=O)c1ccc(NC(=O)COC(=O)c2cc(F)c(Cl)cc2Cl)cc1
InChIInChI=1S/C17H13Cl2FN2O4/c1-21-16(24)9-2-4-10(5-3-9)22-15(23)8-26-17(25)11-6-14(20)13(19)7-12(11)18/h2-7H,8H2,1H3,(H,21,24)(H,22,23)
InChIKeyKVIPRQCVXPJDNK-UHFFFAOYSA-N
XLogP3.29
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.21
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 9229708
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8664457
[2-(4-acetamidophenyl)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8650177
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9388125
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8649155
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8540649
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 18123039
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2565957
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8649189
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 9009486
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542838
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781191

Frequently Asked Questions

What is the IUPAC name of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
The IUPAC name of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate (CID 8627145) is [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate.
What is the SMILES notation for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
The canonical SMILES for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate is CNC(=O)c1ccc(NC(=O)COC(=O)c2cc(F)c(Cl)cc2Cl)cc1.
What is the InChIKey of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
The InChIKey is KVIPRQCVXPJDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FN2O4/c1-21-16(24)9-2-4-10(5-3-9)22-15(23)8-26-17(25)11-6-14(20)13(19)7-12(11)18/h2-7H,8H2,1H3,(H,21,24)(H,22,23).
What are the key properties of [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate?
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate has a molecular weight of 399.21 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate is sourced from PubChem (CID 8627145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).